Dataset

alpha-Solanine; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR308404 contains the MS2 mass spectrum of alpha-Solanine with the InChIkey ZGVSETXHNHBTRK-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3
SMILES CC1C2CCC(C)CN2C2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C12)OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O
InChI Key ZGVSETXHNHBTRK-UHFFFAOYSA-N
Molecular Formula C45H73NO15
Exact Mass 868.071 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR308404
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MetadataPublished 2019-03-28
Related Molecule
  • 2-[5-hydroxy-6-(hydroxymethyl)-2-[(10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl)oxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    SCHEMBL2380177 SureChEMBL
    CHEMBL1975187 ChEMBL
    PD053429 ProbesDrugs
    70017125 NMRShiftDB
    262500 PubChem
    HMDB0034202 Human Metabolome Database
    The data in this table is sourced from UniChem at EBI.